ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate

C12H16ClNO4 — CID 112694609

IUPACethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C12H16ClNO4/c1-3-18-12(16)9(14)5-7-4-8(13)6-10(17-2)11(7)15/h4,6,9,15H,3,5,14H2,1-2H3
InChIKeyYUGRFTAXZMLAHN-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.49
Rot. Bonds5

About ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate

ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 112694609) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate
PubChem CID112694609
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Nameethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C12H16ClNO4/c1-3-18-12(16)9(14)5-7-4-8(13)6-10(17-2)11(7)15/h4,6,9,15H,3,5,14H2,1-2H3
InChIKeyYUGRFTAXZMLAHN-UHFFFAOYSA-N
XLogP1.49
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-(2-hydroxy-3-methoxy-5-methylphenyl)propanoate
CID 170885808
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
CID 170885278
4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid
CID 113438941
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate
CID 55152164
methyl 2-amino-3-(5-ethyl-2-hydroxy-3-methoxyphenyl)propanoate
CID 170884311
ethyl 2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 170885000
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
ethyl 2-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 170885221
ethyl (2S)-2-amino-3-[4-(4-hydroxy-2,6-dimethoxyphenyl)phenyl]propanoate
CID 142664722
ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate
CID 165351321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate (CID 112694609) is ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate is CCOC(=O)C(N)Cc1cc(Cl)cc(OC)c1O.
What is the InChIKey of ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is YUGRFTAXZMLAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-3-18-12(16)9(14)5-7-4-8(13)6-10(17-2)11(7)15/h4,6,9,15H,3,5,14H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate?
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 273.72 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 112694609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).